Overview: Au₂Se₂

Structure info
Layer group	p-3m1
Layer group number	72
Structure origin	Lyngby22_LDP

Stability
Energy above convex hull [eV/atom]	0.309
Heat of formation [eV/atom]	0.186
Dynamically stable	Unknown

Basic properties

Repeat: 1234   Download: XYZ CIF JSON

Axis	x [Å]	y [Å]	z [Å]	Periodic
1	4.352	0.000	0.000	Yes
2	-2.176	3.767	0.000	Yes
3	0.000	0.000	18.856	No

Lengths [Å]	4.352	4.350	18.856
Angles [°]	90.000	90.000	120.014

Crystal structure

Symmetries
2D Bravais type	Hexagonal (hp)
Layer group number	72
Layer group	p-3m1
Space group number (bulk in AA-stacking)	164
Space group (bulk in AA-stacking)	P-3m1
Point group	-3m
Inversion symmetry	Yes

Structure data
Formula	Au2Se2
Stoichiometry	AB
Number of atoms	4
Unit cell area [Å2]	16.393
Thickness [Å]	3.254

Stability

Convex hull

Au2Se2 (2AuSe-3)
Heat of formation [eV/atom]	0.19
Energy above convex hull [eV/atom]	0.31

Monolayers from C2DB
Au4Se4 (4AuSe-1)	-0.12 eV/atom
Au2Se2 (2AuSe-1)	-0.12 eV/atom
Se2Au4 (2SeAu2-1)	-0.04 eV/atom
Au2Se4 (2AuSe2-1)	0.03 eV/atom
Au2Se2 (2AuSe-2)	0.12 eV/atom
AuSe2 (1AuSe2-1)	0.18 eV/atom
Au2Se2, (2AuSe-3)	0.19 eV/atom
Au2Se2 (2AuSe-4)	0.20 eV/atom
AuSe2 (1AuSe2-2)	0.21 eV/atom
Se2 (2Se-1)	0.21 eV/atom
Au2Se2 (2AuSe-5)	0.22 eV/atom
Au2Se2 (2AuSe-6)	0.23 eV/atom
Au2Se2 (2AuSe-7)	0.29 eV/atom
Se2 (2Se-2)	0.29 eV/atom
SeAu2 (1SeAu2-1)	0.29 eV/atom
AuSe2 (1AuSe2-3)	0.36 eV/atom

Bulk crystals from OQMD123
Au2Se2	-0.11 eV/atom
Au	0.00 eV/atom
Se3	0.00 eV/atom

Miscellaneous

Miscellaneous details
Unique ID	2AuSe-3
Number of atoms	4
Number of species	2
Formula	Au2Se2
Reduced formula	AuSe
Stoichiometry	AB
Unit cell area [Å2]	16.393
Original file-system folder	/home/niflheim2/cmr/C2DB-ASR/tree_LDP/AB/AuSe/Au2Se2-c84cd9c861c9
Old uid	Au2Se2-1f50614cc28d
Space group (bulk in AA-stacking)	P-3m1
Space group number (bulk in AA-stacking)	164

Miscellaneous details
Point group	-3m
Inversion symmetry	Yes
Layer group number	72
Layer group	p-3m1
2D Bravais type	Hexagonal (hp)
Thickness [Å]	3.254
Structure origin	Lyngby22_LDP
Dynamically stable	Unknown
Energy [eV]	-12.480
Energy above convex hull [eV/atom]	0.309
Heat of formation [eV/atom]	0.186